2-(3-hydroxypropyl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 536273
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1onc(c1)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2onc(c2)C)CCC1=O
• InChI: InChI=1S/C17H27N3O3/c1-14-11-15(23-18-14)12-19-8-5-17(6-9-19)4-3-16(22)20(13-17)7-2-10-21/h11,21H,2-10,12-13H2,1H3
• InChIKey: BBAYACUSSMXUFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[(3-methylisoxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9960468
• LogD (pH = 7.4): -1.2230483
• Log P: -0.41503966
• 摩尔折射率: 88.8315 cm^3
• 极化性: 33.934402 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.73
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5